(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H41F2N5O5 — CID 44560942

About (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 44560942) has the molecular formula C25H41F2N5O5 and a molecular weight of 529.63 g/mol. Its IUPAC name is (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 44560942
• Molecular Formula: C25H41F2N5O5
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.31
• IUPAC Name: (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(F)(F)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C25H41F2N5O5/c1-22(2,3)17(30-21(37)31-23(4,5)6)20(36)32-11-12-14(24(12,7)8)15(32)19(35)29-13(10-25(9,26)27)16(33)18(28)34/h12-15,17H,10-11H2,1-9H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t12-,13?,14-,15-,17+/m0/s1
• InChIKey: ZMMMAVQQRSPPOG-YGPWJVBQSA-N
• XLogP: 1.57
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 44560942) is (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(F)(F)CC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ZMMMAVQQRSPPOG-YGPWJVBQSA-N. The full InChI is InChI=1S/C25H41F2N5O5/c1-22(2,3)17(30-21(37)31-23(4,5)6)20(36)32-11-12-14(24(12,7)8)15(32)19(35)29-13(10-25(9,26)27)16(33)18(28)34/h12-15,17H,10-11H2,1-9H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t12-,13?,14-,15-,17+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(1-amino-5,5-difluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 44560942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).